4-[1,3-di(hexadecanoyloxy)propan-2-yloxy]-3-[2-(4-hydroxy-2-methylbutan-2-yl)-3,5-dimethylphenyl]-4-oxobutanoic acid

C52H90O9 — CID 172832750

IUPAC4-[1,3-di(hexadecanoyloxy)propan-2-yloxy]-3-[2-(4-hydroxy-2-methylbutan-2-yl)-3,5-dimethylphenyl]-4-oxobutanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)C(CC(=O)O)c1cc(C)cc(C)c1C(C)(C)CCO
InChIInChI=1S/C52H90O9/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-48(56)59-40-44(41-60-49(57)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)61-51(58)46(39-47(54)55)45-38-42(3)37-43(4)50(45)52(5,6)35-36-53/h37-38,44,46,53H,7-36,39-41H2,1-6H3,(H,54,55)
InChIKeyVSSXWGOZNVCZGE-UHFFFAOYSA-N
MW859.28 g/mol
LogP13.48
Rot. Bonds40

About 4-[1,3-di(hexadecanoyloxy)propan-2-yloxy]-3-[2-(4-hydroxy-2-methylbutan-2-yl)-3,5-dimethylphenyl]-4-oxobutanoic acid

4-[1,3-di(hexadecanoyloxy)propan-2-yloxy]-3-[2-(4-hydroxy-2-methylbutan-2-yl)-3,5-dimethylphenyl]-4-oxobutanoic acid (PubChem CID 172832750) has the molecular formula C52H90O9 and a molecular weight of 859.28 g/mol. Its IUPAC name is 4-[1,3-di(hexadecanoyloxy)propan-2-yloxy]-3-[2-(4-hydroxy-2-methylbutan-2-yl)-3,5-dimethylphenyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[1,3-di(hexadecanoyloxy)propan-2-yloxy]-3-[2-(4-hydroxy-2-methylbutan-2-yl)-3,5-dimethylphenyl]-4-oxobutanoic acid
PubChem CID172832750
Molecular FormulaC52H90O9
Molecular Weight859.28 g/mol
Exact Mass858.66
IUPAC Name4-[1,3-di(hexadecanoyloxy)propan-2-yloxy]-3-[2-(4-hydroxy-2-methylbutan-2-yl)-3,5-dimethylphenyl]-4-oxobutanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)C(CC(=O)O)c1cc(C)cc(C)c1C(C)(C)CCO
InChIInChI=1S/C52H90O9/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-48(56)59-40-44(41-60-49(57)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)61-51(58)46(39-47(54)55)45-38-42(3)37-43(4)50(45)52(5,6)35-36-53/h37-38,44,46,53H,7-36,39-41H2,1-6H3,(H,54,55)
InChIKeyVSSXWGOZNVCZGE-UHFFFAOYSA-N
XLogP13.48
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds40
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.28
LogP ≤ 513.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[1,3-di(hexadecanoyloxy)propan-2-yloxy]-3-[3,5-dimethyl-2-(2-methyl-4-oxobutan-2-yl)phenyl]-4-oxobutanoic acid
CID 172717022
butanedioic acid;2,3-di(hexadecanoyloxy)propyl hexadecanoate
CID 174783024
2,3-di(dodecanoyloxy)propyl dodecanoate;dodecanoic acid
CID 161443487
[2-tetradecanoyloxy-3-(2,4,6-trimethylpyridin-1-ium-1-yl)propyl] tetradecanoate
CID 11274242
(2-henicosanoyloxy-3-heptadecanoyloxypropyl) nonacosanoate
CID 165212154
[(2S)-3-hexadecanoyloxy-2-pentadecanoyloxypropyl] nonadecanoate
CID 131812265
2,3-di(pentadecanoyloxy)propyl heptatriacontanoate
CID 165304685
[(2R)-3-octanoyloxy-2-tridecanoyloxypropyl] icosanoate
CID 131771005
[(2R)-2-octadecanoyloxy-3-tridecanoyloxypropyl] nonadecanoate
CID 56937701
2,3-di(dodecanoyloxy)propyl icosanoate
CID 138287956
[(2R)-2-hexadecanoyloxy-3-tetradecanoyloxypropyl] hexadecanoate
CID 91865745
[(2R)-2-pentadecanoyloxy-3-tetradecanoyloxypropyl] docosanoate
CID 56937977

Frequently Asked Questions

What is the IUPAC name of 4-[1,3-di(hexadecanoyloxy)propan-2-yloxy]-3-[2-(4-hydroxy-2-methylbutan-2-yl)-3,5-dimethylphenyl]-4-oxobutanoic acid?
The IUPAC name of 4-[1,3-di(hexadecanoyloxy)propan-2-yloxy]-3-[2-(4-hydroxy-2-methylbutan-2-yl)-3,5-dimethylphenyl]-4-oxobutanoic acid (CID 172832750) is 4-[1,3-di(hexadecanoyloxy)propan-2-yloxy]-3-[2-(4-hydroxy-2-methylbutan-2-yl)-3,5-dimethylphenyl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[1,3-di(hexadecanoyloxy)propan-2-yloxy]-3-[2-(4-hydroxy-2-methylbutan-2-yl)-3,5-dimethylphenyl]-4-oxobutanoic acid?
The canonical SMILES for 4-[1,3-di(hexadecanoyloxy)propan-2-yloxy]-3-[2-(4-hydroxy-2-methylbutan-2-yl)-3,5-dimethylphenyl]-4-oxobutanoic acid is CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)C(CC(=O)O)c1cc(C)cc(C)c1C(C)(C)CCO.
What is the InChIKey of 4-[1,3-di(hexadecanoyloxy)propan-2-yloxy]-3-[2-(4-hydroxy-2-methylbutan-2-yl)-3,5-dimethylphenyl]-4-oxobutanoic acid?
The InChIKey is VSSXWGOZNVCZGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H90O9/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-48(56)59-40-44(41-60-49(57)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)61-51(58)46(39-47(54)55)45-38-42(3)37-43(4)50(45)52(5,6)35-36-53/h37-38,44,46,53H,7-36,39-41H2,1-6H3,(H,54,55).
What are the key properties of 4-[1,3-di(hexadecanoyloxy)propan-2-yloxy]-3-[2-(4-hydroxy-2-methylbutan-2-yl)-3,5-dimethylphenyl]-4-oxobutanoic acid?
4-[1,3-di(hexadecanoyloxy)propan-2-yloxy]-3-[2-(4-hydroxy-2-methylbutan-2-yl)-3,5-dimethylphenyl]-4-oxobutanoic acid has a molecular weight of 859.28 g/mol, XLogP of 13.48, 40 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,3-di(hexadecanoyloxy)propan-2-yloxy]-3-[2-(4-hydroxy-2-methylbutan-2-yl)-3,5-dimethylphenyl]-4-oxobutanoic acid is sourced from PubChem (CID 172832750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).